Faculty Involved: Androulakis, Davidson, Glasser, Ierapetritou, Khinast, Klein

The department has a comprehensive program in reaction engineering and catalysis to help industry improve the design, scale-up, and control of reactors. The increasing pressure to reduce environmental impact, while maintaining or improving cost-effectiveness has motivated the chemical, pharmaceutical and energy industries to develop new and more efficient chemical processes and reactor configurations. In general, difficulties can be identified in two areas: (1) Often kinetic and reactivity data are not known or difficult to determine due to the enormous complexity of the feedstock composition and the reaction pathways. (2) Complex geometries of the reactors, and a strong coupling of mass and heat transfer with the hydrodynamics and the reactions require highly sophisticated simulation and experimental tools. An area of active research is the molecule-based modeling of complex reaction systems. Determination of the molecular representation of the reactant composition by using analytical techniques (NMR, H/C SIMDIS) enables the development of structure/reactivity correlations and kinetic data sets. Automated software is used to allow a rapid determination of these reactivity data even for highly complex reaction systems by exploiting Monte Carlo methods and graph theory. Processes under investigation are hydrocracking, thermal cracking, pyrolysis, refining processes, and the production of synthetic fuels. Another research area is the experimental investigation and mathematical simulation of entire single and multiphase reactor systems. Simulation tools especially developed for large dynamical systems have to be applied, like front tracking, direct linearization, domain decomposition, subspace iteration, and special preconditioning procedures, which are combined in parallelized codes. Experimental tools have been implemented to characterize both hydrodynamics and reactions. These include particle-imaging velocimetry, full field laser induced fluorescence, laser induced particle concentration measurement, and UV spectrophotometry. Examples are catalytic destruction of VOCs, gasification processes in fluidized beds, hydrogen production, fluid catalytic cracking, polymerization reactors and incineration of solid waste.